Energetics and structures of the initial stages of nucleation of (SiO₂)_N species : possible routes to highly symmetrical tetrahedral clusters : Computational aspects of porous materialsBROMLEY, Stefan T; ILLAS, Francesc.PCCP. Physical chemistry chemical physics (Print). 2007, Vol 9, Num 9, pp 1078-1086, issn 1463-9076, 9 p.Article

Activation of noble metals on metal-carbide surfaces: novel catalysts for CO oxidation, desulfurization and hydrogenation reactionsRODRIGUEZ, Jose A; ILLAS, Francesc.PCCP. Physical chemistry chemical physics (Print). 2012, Vol 14, Num 2, pp 427-438, issn 1463-9076, 12 p.Article

CO adsorption on monometallic Pd, Rh, Cu and bimetallic PdCu and RhCu monolayers supported on Ru(0001)GONZALEZ, Silvia; ILLAS, Francesc.Surface science. 2005, Vol 598, Num 1-3, pp 144-155, issn 0039-6028, 12 p.Article

First-principles study of the optical transitions of F centers in the bulk and on the (0001) surface of α-Al₂O₃CARRASCO, Javier; LOPEZ, Nuria; SOUSA, Carmen et al.Physical review B. Condensed matter and materials physics. 2005, Vol 72, Num 5, pp 054109.1-054109.9, issn 1098-0121Article

Electric field induced electron transfer at the adsorbate-surface interface. Effect of the type of metal surfaceMIGANI, Annapaola; SOUSA, Carmen; SANZ, Fausto et al.PCCP. Physical chemistry chemical physics (Print). 2005, Vol 7, Num 18, pp 3353-3358, issn 1463-9076, 6 p.Article

Theoretical study of the structure and reactivity descriptors of CuM (M=Ni, Pd, Pt; n=1-4) bimetallic nanoparticles supported on MgO(001)FLOREZ, Elizabeth; MONDRAGON, Fanor; ILLAS, Francesc et al.Surface science. 2012, Vol 606, Num 13-14, pp 1010-1018, issn 0039-6028, 9 p.Article

Origin of chemoselective behavior of S-covered Cu(1 11) towards catalytic hydrogenation of unsaturated aldehydesBORONAT, Mercé; MAY, Marcos; ILLAS, Francesc et al.Surface science. 2008, Vol 602, Num 21, pp 3284-3290, issn 0039-6028, 7 p.Article

Similarities and differences on the molecular mechanism of CO oxidation on Rh(111) and bimetallic RhCu(111) surfacesGONZALEZ, Silvia; SOUSA, Carmen; ILLAS, Francesc et al.PCCP. Physical chemistry chemical physics (Print). 2007, Vol 9, Num 22, pp 2877-2885, issn 1463-9076, 9 p.Article

A unified view of the theoretical description of magnetic coupling in molecular chemistry and solid state physicsMOREIRA, Ibério De P. R; ILLAS, Francesc.PCCP. Physical chemistry chemical physics (Print). 2006, Vol 8, Num 14, pp 1645-1659, issn 1463-9076, 15 p.Article

Adsorption properties of Ni₄ and Ni₈ clusters supported on regular and defect sites of the MgO (001) surfaceGIORDANO, Livia; PACCHIONI, Gianfranco; ILLAS, Francesc et al.Surface science. 2002, Vol 499, Num 1, pp 73-84, issn 0039-6028Article

A systematic density functional study of ordered sulfur overlayers on Cu(111) and Ag(111) : Influence of the adsorbate coverageMAY, Marcos; GONZALEZ, Silvia; ILLAS, Francesc et al.Surface science. 2008, Vol 602, Num 4, pp 906-913, issn 0039-6028, 8 p.Article

The fate of optical excitations in small hydrated ZnS clusters: a theoretical study into the effect of hydration on the excitation and localisation of electrons in Zn₄S₄ and Zn₆S₆ZWIJNENBURG, Martijn A; ILLAS, Francesc; BROMLEY, Stefan T et al.PCCP. Physical chemistry chemical physics (Print). 2011, Vol 13, Num 20, pp 9311-9317, issn 1463-9076, 7 p.Article

Requirements for the generalization of the ab initio two-state model for external electric field induced electron transfer at electrodesMIGANI, Annapaola; ILLAS, Francesc.Journal of electroanalytical chemistry (1992). 2007, Vol 607, Num 1-2, pp 25-36, issn 1572-6657, 12 p.Article

Chemisorption of atomic chlorine on metal surfaces and the interpretation of the induced work function changesMIGANI, Annapaola; SOUSA, Carmen; ILLAS, Francesc et al.Surface science. 2005, Vol 574, Num 2-3, pp 297-305, issn 0039-6028, 9 p.Article

When langmuir is too simple: H₂ dissociation on Pd(111) at high coverageLOPEZ, Nuria; ŁODZIANA, Zbigniew; ILLAS, Francesc et al.Physical review letters. 2004, Vol 93, Num 14, pp 146103.1-146103.4, issn 0031-9007Article

Theoretical study of the chemisorption of CO on bimetallic RhCu surfaces and nanoparticlesGONZALEZ, Silvia; SOUSA, Carmen; ILLAS, Francesc et al.Surface science. 2003, Vol 531, Num 1, pp 39-52, issn 0039-6028, 14 p.Article

CAT 96 International Conference on Theoretical Aspects of Heterogeneous CatalysisILLAS, Francesc; BAGUS, Paul S; RICART, Josep M et al.Journal of molecular catalysis. A, Chemical. 1997, Vol 119, Num 1-3, issn 1381-1169, 472 p.Conference Proceedings

Adsorption of H₂S on carbonaceous materials of different dimensionalityASHORI, Elham; NAZARI, Fariba; ILLAS, Francesc et al.International journal of hydrogen energy. 2014, Vol 39, Num 12, pp 6610-6619, issn 0360-3199, 10 p.Article

Identifying atomic sites in N-doped pristine and defective graphene from ab initio core level binding energiesBELLAFONT, Noèlia Pueyo; MANERU, Daniel Reta; ILLAS, Francesc et al.Carbon (New York, NY). 2014, Vol 76, pp 155-164, issn 0008-6223, 10 p.Article

Dependence of charge transfer reorganization energy on carrier localisation in organic molecular crystalsBROMLEY, Stefan T; ILLAS, Francesc; MAS-TORRENT, Marta et al.PCCP. Physical chemistry chemical physics (Print). 2008, Vol 10, Num 1, pp 121-127, issn 1463-9076, 7 p.Article

Towards an understanding of promoter action in heterogeneously catalyzed ethene epoxidation : Why chlorine is the best halogenTORRES, Daniel; ILLAS, Francesc; LAMBERT, Richard M et al.Journal of catalysis (Print). 2008, Vol 260, Num 2, pp 380-383, issn 0021-9517, 4 p.Article

Electric field effects in the chemisorption of CO on bimetallic RhCu surface modelsGONZALEZ, Silvia; SOUSA, Carmen; ILLAS, Francesc et al.Surface science. 2004, Vol 548, Num 1-3, pp 209-219, issn 0039-6028, 11 p.Article

Magnitude of interplane effective parameters in multilayered high-T_c cuprate superconductorsMUNOZ, David; MOREIRA, Ibério De P. R; ILLAS, Francesc et al.Physical review B. Condensed matter and materials physics. 2005, Vol 71, Num 17, pp 172505.1-172505.4, issn 1098-0121Article

Structure and stability of acrolein and allyl alcohol networks on Ag(111) from density functional theory based calculations with dispersion correctionsFERULLO, Ricardo M; BRANDA, Maria Marta; ILLAS, Francesc et al.Surface science. 2013, Vol 617, pp 175-182, issn 0039-6028, 8 p.Article

Nature of Ag Islands and Nanoparticles on the CeO₂(111) SurfaceLUCHES, Paola; PAGLIUCA, Federico; VALERI, Sergio et al.Journal of physical chemistry. C. 2012, Vol 116, Num 1, pp 1122-1132, issn 1932-7447, 11 p.Article